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Compound Detail

CHEMBL4463882

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CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2csc(CN)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463882
Phase Preclinical
Structure Type MOL
InChI Key NLRNJSOGPZGEHF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
2.40
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O2S2
MW 362.48
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.75

Activity Summary

IC50 8 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.75 6.406 176.0 5
Lysyl oxidase homolog 3
CHEMBL4105989
 IC50 4.62 4.62 24240.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.54 4.54 29000.0 1
Amine oxidase [copper-containing] 3
CHEMBL3437
 IC50 4.13 4.13 74300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7604.83 ng.hr.mL-1 Mus musculus
Cmax 27220.0 nM Mus musculus
F 68.0 % Mus musculus
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 176.0 nM 6.75 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 320.0 nM 6.5 LOXL2 Enzyme Activity Assay (b): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 320.0 nM 6.5 LOXL2 Enzyme Activity Assay (i hour): 10. Incubate for 1 hr at room temp on a pl... -
Lysyl oxidase homolog 2 IC50 = 425.0 nM 6.37 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 1238.0 nM 5.91 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 3 IC50 = 24240.0 nM 4.62 Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) ... 31430136
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 29000.0 nM 4.54 Inhibition of human ERG expressed in CHOK1 cells by Qpatch electrophysiological ... 31430136
Amine oxidase [copper-containing] 3 IC50 = 74300.0 nM 4.13 Inhibition of recombinant human SSAO expressed in CHO cells using luminogenic MA... 31430136

Literature References

PubMed DOI Target Context # Activities
31430136 10.1021/acs.jmedchem.9b01112 ADMET 7
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 2 4
31430136 10.1021/acs.jmedchem.9b01112 Unchecked 1
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 3 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [flavin-containing] A 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [flavin-containing] B 1
31430136 10.1021/acs.jmedchem.9b01112 D-amino-acid oxidase 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [copper-containing] 3 1
31430136 10.1021/acs.jmedchem.9b01112 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine